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NCID-ZINC01680846

 MMsINC code: MMs02314880
Type: Neutral
Formula: C12H14N4O5S2
SMILES:   S(=O)(=O)(NN)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
InChI:   InChI=1/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2

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Potential Energy
Epot(MMFF94)=127.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.399 g/mol  logS: -3.58067  SlogP: -0.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736608  Sterimol/B1: 3.27304  Sterimol/B2: 4.11137  Sterimol/B3: 4.11595
  Sterimol/B4: 4.60094  Sterimol/L: 16.3575 
 
 Surface and Volume Properties
  Accessible surface: 556.959  Positive charged surface: 286.235  Negative charged surface: 270.724  Volume: 281.875
  Hydrophobic surface: 244.9  Hydrophilic surface: 312.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.